sodium [[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H16N5NaO11P3+ — CID 46176227

IUPACsodium [[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNc1ncnc2c1ncn2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.[Na+]
InChIInChI=1S/C10H16N5O11P3.Na/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18;/h4-7H,1-3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18);/q;+1/t6-,7+;/m0./s1
InChIKeyLSONWOOBEILFDO-UOERWJHTSA-N
MW498.17 g/mol
LogP-2.57
Rot. Bonds8

About sodium [[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

sodium [[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 46176227) has the molecular formula C10H16N5NaO11P3+ and a molecular weight of 498.17 g/mol. Its IUPAC name is sodium [[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Namesodium [[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID46176227
Molecular FormulaC10H16N5NaO11P3+
Molecular Weight498.17 g/mol
Exact Mass498.00
IUPAC Namesodium [[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNc1ncnc2c1ncn2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.[Na+]
InChIInChI=1S/C10H16N5O11P3.Na/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18;/h4-7H,1-3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18);/q;+1/t6-,7+;/m0./s1
InChIKeyLSONWOOBEILFDO-UOERWJHTSA-N
XLogP-2.57
TPSA238.67 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.17
LogP ≤ 5-2.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

CID 131872177
CID 131872177
sodium [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] phosphate
CID 23689368
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46936612
[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 173002973
[[5-(6-aminopurin-9-yl)-4-chlorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123625200
[[(2R,3S,5R)-5-(6-(15N)azanylpurin-9-yl)-4-deuterio-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11272129
[[(2S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136722914
[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;butane;ethane;pentan-2-ol
CID 145362148
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N,N-diethylethanamine
CID 170896619
[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;tris(N,N-diethylethanamine)
CID 175689226
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760274
[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 174305706

Frequently Asked Questions

What is the IUPAC name of sodium [[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of sodium [[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 46176227) is sodium [[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for sodium [[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for sodium [[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1ncnc2c1ncn2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.[Na+].
What is the InChIKey of sodium [[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is LSONWOOBEILFDO-UOERWJHTSA-N. The full InChI is InChI=1S/C10H16N5O11P3.Na/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18;/h4-7H,1-3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18);/q;+1/t6-,7+;/m0./s1.
What are the key properties of sodium [[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
sodium [[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 498.17 g/mol, XLogP of -2.57, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 46176227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).